Interactions between different biomolecules, such as proteins, deoxyribonucleic acid (DNA), and ligands, are essential for many biological processes. Protein-DNA interaction plays an important role in DNA replication, transcription and nucleosome remodeling. Protein-ligand interaction can be an important feature in drug design.
A drug molecule can be a ligand to a certain protein. As a ligand, the drug molecule can interact with the protein or dock to the protein, preventing the protein from functioning properly, which can be essential in stopping a disease causing process. Determining a protein for which a drug molecule can act as a ligand to is important to the design of drugs that can stop a disease causing process. Traditionally, biological experiments have been used to determine whether a drug molecule is a ligand that will interact with or dock to a given protein. However, these biological experiments are both costly and time consuming.
The foregoing description is merely intended to provide an overview of some of the problems with traditional methods for determining whether a ligand will interact with or dock to a given protein, and is not intended to be exhaustive. Problems with the state of the art and corresponding benefits of some of the various non-limiting embodiments may become further apparent upon review of the following detailed description.